LAMMPS (24 Mar 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Coarse-Grained SPC/E Water

variable T   equal 300.0
variable rc  equal   9.0
variable rcD equal  10.0

units            real
boundary     p p p
atom_style   atomic
dimension    3
newton       on
comm_modify  vel yes

read_data    cg_spce.data
Reading data file ...
  orthogonal box = (0 0 0) to (40.31 40.31 40.31)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  2180 atoms
  read_data CPU = 0.003 seconds

pair_style       hybrid/overlay table spline 1000 dpd/tstat ${T} ${T} ${rc} 385262
pair_style       hybrid/overlay table spline 1000 dpd/tstat 300 ${T} ${rc} 385262
pair_style       hybrid/overlay table spline 1000 dpd/tstat 300 300 ${rc} 385262
pair_style       hybrid/overlay table spline 1000 dpd/tstat 300 300 9 385262

pair_coeff   1 1 table cg_spce_table.pot VOTCA ${rc}
pair_coeff   1 1 table cg_spce_table.pot VOTCA 9
WARNING: 16 of 351 force values in table VOTCA are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:465)
pair_coeff   1 1 dpd/tstat 10.0 ${rcD}
pair_coeff   1 1 dpd/tstat 10.0 10

timestep    1.0
run_style   verlet

velocity all create ${T} 68768932
velocity all create 300 68768932

thermo_style custom step time temp press
thermo       100

fix 1 all    nve

run          1000
  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 7 7 7
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair table, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair dpd/tstat, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 3.695 | 3.696 | 3.697 Mbytes
   Step          Time           Temp          Press     
         0   0              300            7929.9249    
       100   100            305.51763      8531.8105    
       200   200            304.43334      8697.989     
       300   300            292.42805      6865.4712    
       400   400            300.66447      7606.6995    
       500   500            298.43456      8713.2403    
       600   600            298.10981      6913.5475    
       700   700            297.39737      9121.8642    
       800   800            298.23888      7833.1307    
       900   900            293.91793      8423.8417    
      1000   1000           299.65933      7974.9976    
Loop time of 2.82436 on 4 procs for 1000 steps with 2180 atoms

Performance: 30.591 ns/day, 0.785 hours/ns, 354.062 timesteps/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.6238     | 2.644      | 2.6909     |   1.7 | 93.61
Neigh   | 0.021524   | 0.021958   | 0.022778   |   0.3 |  0.78
Comm    | 0.10035    | 0.1479     | 0.16842    |   7.2 |  5.24
Output  | 0.00019058 | 0.00021173 | 0.00026852 |   0.0 |  0.01
Modify  | 0.0041395  | 0.0041846  | 0.0042798  |   0.1 |  0.15
Other   |            | 0.006091   |            |       |  0.22

Nlocal:            545 ave         559 max         536 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Nghost:         3613.5 ave        3634 max        3604 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Neighs:          65402 ave       68101 max       63621 min
Histogram: 1 1 0 0 1 0 0 0 0 1

Total # of neighbors = 261608
Ave neighs/atom = 120.00367
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:02
